Promoting the production of industrially important aromatic chloroamines over transition-metal nitrides catalysts has emerged as a prominent theme in catalysis. This contribution provides an insight into the reduction mechanism of p-chloronitrobenzene (p-CNB) to p-chloroaniline (p-CAN) over the γ-Mo2N(111) surface by means of density functional theory calculations. The adsorption energies of various molecularly adsorbed modes of p-CNB were computed. Our findings display that, p-CNB prefers to be adsorbed over two distinct adsorption sites, namely, Mo-hollow face-centered cubic (fcc) and N-hollow hexagonal close-packed (hcp) sites with adsorption energies of −32.1 and −38.5 kcal/mol, respectively. We establish that the activation of nitro group proceeds through direct pathway along with formation of several reaction intermediates. Most of these intermediaries reside in a significant well-depth in reference to the entrance channel. Central to the constructed mechanism is H-transfer steps from fcc and hcp hollow sites to the NO/–NH groups through modest reaction barriers. Our computed rate constant for the conversion of p-CNB correlates very well with the experimental finding (0.018 versus 0.033 s–1 at ∼500 K). Plotted species profiles via a simplified kinetics model confirms the experimentally reported high selectivity toward the formation of p-CAN at relatively low temperatures. It is hoped that thermokinetics parameters and mechanistic pathways provided herein will afford a molecular level understanding for γ-Mo2N-mediated conversion of halogenated nitrobenzenes into their corresponding nitroanilines; a process that entails significant industrial applications.
The world and the business environment are constantly witnessing many economic changes that have led to the expansion of the business' volume due to mergers and the increase in an investments volume and the complexity of business and the transformation of some systems, which was reflected on the size of the risk and uncertainty which led to necessity of a presence of transparent and objective accounting information In the way that reflects the financial performance of the economic units to be available to all users of that information, therefore, The need for the existence of indicators for transparency in the disclosure of accounting information that these units adhere to. Standards & Poor's indicators, which included items
... Show MoreThis paper concerned with estimation reliability ( for K components parallel system of the stress-strength model with non-identical components which is subjected to a common stress, when the stress and strength follow the Generalized Exponential Distribution (GED) with unknown shape parameter α and the known scale parameter θ (θ=1) to be common. Different shrinkage estimation methods will be considered to estimate  depending on maximum likelihood estimator and prior estimates based on simulation using mean squared error (MSE) criteria. The study approved that the shrinkage estimation using shrinkage weight function was the best.
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Rapid, reproducible and accurate method has been developed for the assay for of mebendazol (MBZ) residual assay. The method is based on alkaline hydrolysis of MBZ with sodium hydroxide then oxidation with N-bromosuccinimide (NBS) followed by coupling with 4-Bromoaniline (4-BA) to yield a highly colored product absorbed at maximum 434 nm. Regression analysis of linearity range was found (0.6-2.8) µg.ml-1. The optimum conditions that affect the oxidation were studied. The developed method was found to be precise with mean value of relative standard deviation (1.153- 1.303) and accurate with relative error (-0.5940-1.7821) .The calculated molar absorptivity and sandal sensitivity values of (29825 L.mol-1.cm-1), 0.0099 µg.cm-2 respe
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Rapid, reproducible and accurate method has been developed for the assay for of mebendazol (MBZ) residual assay. The method is based on alkaline hydrolysis of MBZ with sodium hydroxide then oxidation with N-bromosuccinimide (NBS) followed by coupling with 4-Bromoaniline (4-BA) to yield a highly colored product absorbed at maximum 434 nm. Regression analysis of linearity range was found (0.6-2.8) µg.ml-1. The optimum conditions that affect the oxidation were studied. The developed method was found to be precise with mean value of relative standard deviation (1.153- 1.303) and accurate with relative error (-0.5940-1.7821) .The calculated molar absorptivity and sandal sensitivity values of (29825 L.mol-1.cm
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An aromatic ester containing two azo groups namely p-nitro phenyl azo-β-naphthyl-(4'-azobenzoic acid)-4-benzoate was synthesized by esterfiaction of 4,4'-azo dibenzoic acid with p-nitro phenyl azo-β-naphthol. Synthesized ester was characterized by CHN-Elemental analysis, FTIR, 1H NMR and 13C NMR. A modified PVA polymer was obtained by grafting 10 g of PVA-polymer via partial esterification with (2, 3, 4 g) p-nitro phenyl azo-1-naphthyl-4-azobenzoic acid)-4-azo benzoate. Grafting PVA-polymer behaviours was studied, by physical measurements (solubility, swelling), thermal properties (DSC) and tensile.
The azo Schiff base [Reaction of 4-aminoanypyrine and P-hydroxy acetophenone] and O-Phenylene diamine have been prepared. One azo Schiff base chelate of Co(Il), Ni(II), Cu(II) and Zn(II)ion was also prepared. The chemical frameworks of the azo Schiff base and like elemental analyses (CHN), determinations of molar conductance, 1 H &13C NMR, IR mass and electronic spectroscopy .The elemental analyses exhibited the combination of [L: M] 1:1 ratio. Established on the values IR spectral, it is showed that the azo Schiff base compound acts as neutral hexadentate ligand bonded with the metal ion from two hydroxyl, two azomethine and two azo groups of the azo Schiff base compound in chelation was confirmed by IR , 1Hand 13CNMR spectral outco
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The electronic characteristics, including the density of state and bond length, in addition to the spectroscopic properties such as IR spectrum and Raman scattering, as a function of the frequency of Sn10O16, C24O6, and hybrid junction (Sn10O16/C24O6) were studied. The methodology uses DFT for all electron levels with the hybrid function B3-LYP (Becke level, 3-parameters, Lee–Yang-Parr), with 6-311G (p,d) basis set, and Stuttgart/Dresden (SDD) basis set, using Gaussian 09 theoretical calculations. The geometrical structures were calculated by Gaussian view 05 as a supplementary program. The band gap was calculated and compared to the measured valu
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Autoimmune hepatitis is an inflammatory disease and its incidence has been increasing. The features of hepatitis are the release of inflammatory cytokines, the elevation of AST and ALT, and hepatocyte apoptosis and necrosis. Concanavalin A considered as essential model represents the acute immune-mediated liver damage in rodents. Thymoquinone is well known herbal compound that exert hepatoprotective, anti-inflammatory, and antioxidant activity. In this study, we focus on the immunoregulatory and liver protective effect of thymoquinone in a mouse model of concanavalin A-induced liver injury.
Twenty-four male mice were randomly divided into four groups each containing six animals: Negative control group, concanavalin A model group,
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